CID 50009

Carbonic acid, butyl-p-iodobenzyl ester

Structural Information

Molecular Formula
C12H15IO3
SMILES
CCCCOC(=O)OCC1=CC=C(C=C1)I
InChI
InChI=1S/C12H15IO3/c1-2-3-8-15-12(14)16-9-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKey
WKIGLQGNJCDLHS-UHFFFAOYSA-N
Compound name
butyl (4-iodophenyl)methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0066 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.01388 163.4
[M+Na]+ 356.99582 163.1
[M-H]- 332.99932 159.6
[M+NH4]+ 352.04042 176.7
[M+K]+ 372.96976 167.4
[M+H-H2O]+ 317.00386 153.1
[M+HCOO]- 379.00480 181.2
[M+CH3COO]- 393.02045 197.1
[M+Na-2H]- 354.98127 155.0
[M]+ 334.00605 164.7
[M]- 334.00715 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.